Crystallography Open Database

Information card for entry 4302781

Preview

Coordinates	4302781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H29 Cl N6 O8 Ru S
Calculated formula	C40.5 H29 Cl N6 O8 Ru S
Title of publication	Photosensitization of Ruthenium Nitrosyls to Red Light with an Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density Functional Theory Studies on the Effects of O-, S- and Se-Substituted Coordinated Dyes
Authors of publication	Michael J. Rose; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6904 - 6917
a	11.587 ± 0.002 Å
b	20.549 ± 0.004 Å
c	15.567 ± 0.003 Å
α	90°
β	91.68 ± 0.03°
γ	90°
Cell volume	3704.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4302781.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302781.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302781.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302781.cif